tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate

C19H39N5O3 — CID 111894839

IUPACtert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCCN1CCN(C(=O)OC(C)(C)C)CC1)NCCOCC
InChIInChI=1S/C19H39N5O3/c1-6-20-17(22-10-16-26-7-2)21-9-8-11-23-12-14-24(15-13-23)18(25)27-19(3,4)5/h6-16H2,1-5H3,(H2,20,21,22)
InChIKeyZUZRZIFHPZXGPQ-UHFFFAOYSA-N
MW385.55 g/mol
LogP1.52
Rot. Bonds9

About tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate (PubChem CID 111894839) has the molecular formula C19H39N5O3 and a molecular weight of 385.55 g/mol. Its IUPAC name is tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
PubChem CID111894839
Molecular FormulaC19H39N5O3
Molecular Weight385.55 g/mol
Exact Mass385.31
IUPAC Nametert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCCN1CCN(C(=O)OC(C)(C)C)CC1)NCCOCC
InChIInChI=1S/C19H39N5O3/c1-6-20-17(22-10-16-26-7-2)21-9-8-11-23-12-14-24(15-13-23)18(25)27-19(3,4)5/h6-16H2,1-5H3,(H2,20,21,22)
InChIKeyZUZRZIFHPZXGPQ-UHFFFAOYSA-N
XLogP1.52
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111944010
tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110976406
tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111345250
tert-butyl 4-[3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111896921
tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 110989301
tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111946201
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111943963
tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111224386
tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111886269
tert-butyl 4-[3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111707875
2-[2-(azepan-1-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896855
tert-butyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111701548

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate (CID 111894839) is tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate is CCN/C(=N\CCCN1CCN(C(=O)OC(C)(C)C)CC1)NCCOCC.
What is the InChIKey of tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate?
The InChIKey is ZUZRZIFHPZXGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O3/c1-6-20-17(22-10-16-26-7-2)21-9-8-11-23-12-14-24(15-13-23)18(25)27-19(3,4)5/h6-16H2,1-5H3,(H2,20,21,22).
What are the key properties of tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate has a molecular weight of 385.55 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 111894839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).